gpu
479275be1d0blammm-master

gpu

Makefile.fermi
Makefile.lens
Makefile.lincoln
Makefile.linux
Makefile.linux_opencl
Makefile.longhorn
Makefile.mac
Makefile.mac_opencl
Nvidia.makefile
Opencl.makefile
README
atomic_gpu_memory.cpp
atomic_gpu_memory.h
charge_gpu_memory.cpp
charge_gpu_memory.h
cmm_cut_gpu.cpp
cmm_cut_gpu_kernel.cu
cmm_cut_gpu_memory.cpp
cmm_cut_gpu_memory.h
cmmc_long_gpu.cpp
cmmc_long_gpu_kernel.cu
cmmc_long_gpu_memory.cpp
cmmc_long_gpu_memory.h
crml_gpu.cpp
crml_gpu_kernel.cu
crml_gpu_memory.cpp
crml_gpu_memory.h
cudpp_mini/
gb_gpu.cpp
gb_gpu_extra.h
gb_gpu_kernel.cu
gb_gpu_kernel_lj.cu
gb_gpu_kernel_nbor.cu
gb_gpu_memory.cpp
gb_gpu_memory.h
geryon/
lj96_cut_gpu.cpp
lj96_cut_gpu_kernel.cu
lj96_cut_gpu_memory.cpp
lj96_cut_gpu_memory.h
lj_cut_gpu.cpp
lj_cut_gpu_kernel.cu
lj_cut_gpu_memory.cpp
lj_cut_gpu_memory.h
lj_expand_gpu.cpp
lj_expand_gpu_kernel.cu
lj_expand_gpu_memory.cpp
lj_expand_gpu_memory.h
ljc_cut_gpu.cpp
ljc_cut_gpu_kernel.cu
ljc_cut_gpu_memory.cpp
ljc_cut_gpu_memory.h
ljcl_cut_gpu.cpp
ljcl_cut_gpu_kernel.cu
ljcl_cut_gpu_memory.cpp
ljcl_cut_gpu_memory.h
morse_gpu.cpp
morse_gpu_kernel.cu
morse_gpu_memory.cpp
morse_gpu_memory.h
nv_kernel_def.h
pair_gpu_ans.cpp
pair_gpu_ans.h
pair_gpu_atom.cpp
pair_gpu_atom.h
pair_gpu_atom_kernel.cu
pair_gpu_balance.h
pair_gpu_build_kernel.cu
pair_gpu_dev_kernel.cu
pair_gpu_device.cpp
pair_gpu_device.h
pair_gpu_nbor.cpp
pair_gpu_nbor.h
pair_gpu_nbor_kernel.cu
pair_gpu_nbor_shared.cpp
pair_gpu_nbor_shared.h
pair_gpu_precision.h
pair_win_sort.cpp
pppm_gpu_kernel.cu
pppm_gpu_memory.cpp
pppm_gpu_memory.h
pppm_l_gpu.cpp

README

/* ----------------------------------------------------------------------

LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov

Copyright (2003) Sandia Corporation.  Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software.  This software is distributed under 
the GNU General Public License.

See the README file in the top-level LAMMPS directory.

/* ----------------------------------------------------------------------

Contributing authors: Mike Brown (ORNL), brownw@ornl.gov
                      Peng Wang (Nvidia), penwang@nvidia.com
                      Inderaj Bains (NVIDIA), ibains@nvidia.com
                      Paul Crozier (SNL), pscrozi@sandia.gov

*/

GENERAL NOTES

This library, libgpu.a, provides routines for GPU acceleration of LAMMPS pair styles. Compilation of this library requires installing the CUDA GPU driver and CUDA toolkit for your operating system. In addition to the LAMMPS library, the binary nvc_get_devices will also be built. This can be used to query the names and properties of GPU devices on your system. A Makefile for OpenCL compilation is provided, but support for OpenCL use is not currently provided by the developers.

NOTE: Installation of the CUDA SDK is not required.

Current pair styles supporting GPU acceleration:

1. lj/cut
2. lj96/cut
3. lj/expand
4. lj/cut/coul/cut
5. lj/cut/coul/long
6. lj/charmm/coul/long
7. morse
8. cg/cmm
9. cg/cmm/coul/long
gayberne
pppm

MULTIPLE LAMMPS PROCESSES

Multiple LAMMPS MPI processes can share GPUs on the system, but multiple GPUs cannot be utilized by a single MPI process. In many cases, the best performance will be obtained by running as many MPI processes as CPU cores available with the condition that the number of MPI processes is an integer multiple of the number of GPUs being used. See the LAMMPS user manual for details on running with GPU acceleration.

BUILDING AND PRECISION MODES

To build, edit the CUDA_ARCH, CUDA_PRECISION, CUDA_HOME variables in one of the Makefiles. CUDA_ARCH should be set based on the compute capability of your GPU. This can be verified by running the nvc_get_devices executable after the build is complete. Additionally, the GPU package must be installed and compiled for LAMMPS. This may require editing the gpu_SYSPATH variable in the LAMMPS makefile.

Please note that the GPU library accesses the CUDA driver library directly, so it needs to be linked not only to the CUDA runtime library (libcudart.so) that ships with the CUDA toolkit, but also with the CUDA driver library (libcuda.so) that ships with the Nvidia driver. If you are compiling LAMMPS on the head node of a GPU cluster, this library may not be installed, so you may need to copy it over from one of the compute nodes (best into this directory).

The gpu library supports 3 precision modes as determined by the CUDA_PRECISION variable:

CUDA_PREC = -D_SINGLE_SINGLE  # Single precision for all calculations
CUDA_PREC = -D_DOUBLE_DOUBLE  # Double precision for all calculations
CUDA_PREC = -D_SINGLE_DOUBLE  # Accumulation of forces, etc. in double

NOTE: PPPM acceleration can only be run on GPUs with compute capability>=1.1. You will get the error "GPU library not compiled for this accelerator." when attempting to run PPPM on a GPU with compute capability 1.0.

NOTE: Double precision is only supported on certain GPUs (with compute capability>=1.3).

NOTE: For Tesla and other graphics cards with compute capability>=1.3, make sure that -arch=sm_13 is set on the CUDA_ARCH line.

NOTE: For Fermi, make sure that -arch=sm_20 is set on the CUDA_ARCH line.

NOTE: The gayberne/gpu pair style will only be installed if the ASPHERE package has been installed.

NOTE: The cg/cmm/gpu and cg/cmm/coul/long/gpu pair styles will only be installed if the USER-CG-CMM package has been installed.

NOTE: The lj/cut/coul/long/gpu, cg/cmm/coul/long/gpu, pppm/gpu/single, and pppm/gpu/double styles will only be installed if the KSPACE package has been installed.

NOTE: The lj/charmm/coul/long will only be installed if the MOLECULE package has been installed.

EXAMPLE BUILD PROCESS

cd ~/lammps/lib/gpu emacs Makefile.linux make -f Makefile.linux ./nvc_get_devices cd ../../src emacs ./MAKE/Makefile.linux make yes-asphere make yes-kspace make yes-gpu make linux

lammps/lib/gpu479275be1d0blammm-master

gpu

README

lammps/lib/gpu
479275be1d0blammm-master